Hydrogen-bond swapping in the benzene-water complex: a model study of the interaction potential

1992 ◽  
Vol 96 (18) ◽  
pp. 7252-7257 ◽  
Author(s):  
Joseph D. Augspurger ◽  
Clifford E. Dykstra ◽  
Timothy S. Zwier
Keyword(s):  
Hydrogen Bond ◽  
Interaction Potential ◽  
Water Complex ◽  
Model Study

Competing Intramolecular Hydrogen Bond Strengths and Intermolecular Interactions in the 4-Aminobutanol–Water Complex

2018 ◽  
Vol 122 (43) ◽  
pp. 8505-8510 ◽  
Author(s):  
Jenna A. Hohl ◽  
Michael W. Harris ◽  
Nina Strasser ◽  
Anne-Marie Kelterer ◽  
Richard J. Lavrich
Keyword(s):  
Hydrogen Bond ◽  
Intermolecular Interactions ◽  
Intramolecular Hydrogen Bond ◽  
Water Complex ◽  
Bond Strengths ◽  
Intramolecular Hydrogen

scholarly journals Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex

2012 ◽  
Vol 2012 ◽  
pp. 1-12 ◽  
Author(s):  
Snehanshu Pal ◽  
T. K. Kundu
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Density Functional ◽  
Bond Formation ◽  
Proton Donor ◽  
Basis Set ◽  
Functional Theory ◽  
Hydrogen Bond Formation ◽  
Water Complex ◽  
Trimethylene Glycol

A detailed quantum chemical calculation based study of hydrogen bond formation in trimethylene glycol- (TMG-) water complex has been performed by Hatree-Fock (HF) method, second-order Møller-Plesset perturbation theory (MP2), density functional theory (DFT), and density functional theory with dispersion function (DFT-D) using 6-31++G(d,p) basis set. B3LYP DFT-D, WB97XD, M06, and M06-2X functionals are used to capture highly dispersive hydrogen bond formation. Geometrical parameters, interaction energy, deviation of potential energy curve of hydrogen-bonded O–H from that of free O–H, natural bond orbital (NBO), atom in molecule (AIM), charge transfer, and red shift are investigated. It is observed that hydrogen bond between TMG and water molecule is stronger in case of TMG acting as proton donor compared to that of water acting as proton donor, and dilute TMG solution would inhibit water cluster formation.

Microwave spectroscopic and theoretical investigations of the strongly hydrogen bonded hexafluoroisopropanol⋯water complex

2015 ◽  
Vol 17 (38) ◽  
pp. 24774-24782 ◽  
Author(s):  
A. Shahi ◽  
E. Arunan
Keyword(s):  
Hydrogen Bond ◽  
Global Minimum ◽  
Microwave Spectrum ◽  
Strong Hydrogen Bond ◽  
Water Complex ◽  
Theoretical Investigations ◽  
Hydrogen Bonded

The microwave spectrum of the hexafluoroisopropanol–water complex unambiguously identifies the global minimum in which the OH of hexafluoroisopropanol forms a strong hydrogen bond with O from water.

Nonadditivity of methyl group in single-electron hydrogen bond of methyl radical-water complex

2009 ◽  
Vol 109 (3) ◽  
pp. 605-611 ◽  
Author(s):  
Qingzhong Li ◽  
Hongjie Zhu ◽  
Xiulin An ◽  
Baoan Gong ◽  
Jianbo Cheng
Keyword(s):  
Hydrogen Bond ◽  
Single Electron ◽  
Methyl Radical ◽  
Methyl Group ◽  
Water Complex
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